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ASINEX-ZINC00524192

 MMsINC code: MMs00137989
Type: Neutral
Formula: C10H8O3
SMILES:   o1c2c(cc(cc2)C)cc1C(O)=O
InChI:   InChI=1/C10H8O3/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -3.42645  SlogP: 2.43942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00876789  Sterimol/B1: 2.10272  Sterimol/B2: 2.51217  Sterimol/B3: 3.08029
  Sterimol/B4: 4.92101  Sterimol/L: 12.6504 
 
 Surface and Volume Properties
  Accessible surface: 366.893  Positive charged surface: 199.571  Negative charged surface: 161.414  Volume: 163.375
  Hydrophobic surface: 252.653  Hydrophilic surface: 114.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00137990
ASINEX-ZINC00524192